Results 21 to 30 of about 5,773,364 (265)

VSFlow: an open-source ligand-based virtual screening tool

Journal of Cheminformatics, 2023
Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Sascha Jung, Helge Vatheuer, Paul Czodrowski   +2 more
doaj   +1 more source

Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor

Molecules, 2022
The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang   +9 more
doaj   +1 more source

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

Drug Design, Development and Therapy, 2014
Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Chen C, Wang T, Wu F, Huang W, He G, Ouyang L, Xiang M, Peng C, Jiang Q   +8 more
doaj   +1 more source

METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING

Computational and Structural Biotechnology Journal, 2013
Developing new medical drugs is expensive. Among the first steps is a screening process, in which molecules in existing chemical libraries are tested for activity against a given target. This requires a lot of resources and manpower.
Thomas G. Kristensen, Jesper Nielsen, Christian N.S. Pedersen   +2 more
doaj   +3 more sources

Adapting Document Similarity Measures for Ligand-Based Virtual Screening

Molecules, 2016
Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as ...
Mubarak Himmat, Naomie Salim, Mohammed Mumtaz Al-Dabbagh, Faisal Saeed, Ali Ahmed   +4 more
doaj   +1 more source

Implementing Risk-Stratified Breast Screening in England: An Agenda Setting Meeting

, 2022
It is now possible to accurately assess breast cancer risk at routine NHS Breast Screening Programme (NHSBSP) appointments, provide risk feedback and offer risk management strategies to women at higher risk.
Sacha J. Howell, David P. French, on behalf of the Breast Screening Risk-Stratification Agenda Setting Group on behalf of the Breast Screening Risk-Stratification Agenda Setting Group, Fiona Harrison, Anthony Howell, Katherine Payne, Lorna McWilliams, D. Gareth Evans   +7 more
core   +1 more source

Virtual screening of bioassay data

Journal of Cheminformatics, 2009
Background There are three main problems associated with the virtual screening of bioassay data. The first is access to freely-available curated data, the second is the number of false positives that occur in the physical primary screening process, and ...
Schierz Amanda C
doaj   +1 more source

Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening

Frontiers in Pharmacology, 2020
IDH1 mutations occur in about 20–30% of gliomas and are a promising target for the treatment of cancer. In the present study, the performance of aIDH1R132H was verified via glide-docking-based virtual screening. On the basis of the two crystal structures
Yuwei Wang, Yuwei Wang, Shuai Tang, Huanling Lai, Ruyi Jin, Xu Long, Na Li, Yuping Tang, Hui Guo, Xiaojun Yao, Elaine Lai-Han Leung   +10 more
doaj   +1 more source

Drug Design by Pharmacophore and Virtual Screening Approach

Pharmaceuticals, 2022
Computer-aided drug discovery techniques reduce the time and the costs needed to develop novel drugs. Their relevance becomes more and more evident with the needs due to health emergencies as well as to the diffusion of personalized medicine ...
Deborah Giordano, Carmen Biancaniello, Maria Antonia Argenio, Angelo Facchiano   +3 more
doaj   +1 more source

Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening

Biomolecules, 2021
Allosteric modulators have emerged with many potential pharmacological advantages as they do not compete the binding of agonist or antagonist to the orthosteric sites but ultimately affect downstream signaling. To identify allosteric modulators targeting
Qingtong Zhou, Wanjing Guo, Antao Dai, Xiaoqing Cai, Márton Vass, Chris de Graaf, Wenqing Shui, Suwen Zhao, Dehua Yang, Ming-Wei Wang   +9 more
doaj   +1 more source